[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(cyclopropylsulfamoyl)benzoate

C21H20N2O4S2 — CID 30811015

IUPAC[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(cyclopropylsulfamoyl)benzoate
SMILESCc1ccc(-c2nc(COC(=O)c3ccc(S(=O)(=O)NC4CC4)cc3)cs2)cc1
InChIInChI=1S/C21H20N2O4S2/c1-14-2-4-15(5-3-14)20-22-18(13-28-20)12-27-21(24)16-6-10-19(11-7-16)29(25,26)23-17-8-9-17/h2-7,10-11,13,17,23H,8-9,12H2,1H3
InChIKeyULAPBQISPVSBQV-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.92
Rot. Bonds7

About [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(cyclopropylsulfamoyl)benzoate

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(cyclopropylsulfamoyl)benzoate (PubChem CID 30811015) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(cyclopropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(cyclopropylsulfamoyl)benzoate
PubChem CID30811015
Molecular FormulaC21H20N2O4S2
Molecular Weight428.54 g/mol
Exact Mass428.09
IUPAC Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(cyclopropylsulfamoyl)benzoate
SMILESCc1ccc(-c2nc(COC(=O)c3ccc(S(=O)(=O)NC4CC4)cc3)cs2)cc1
InChIInChI=1S/C21H20N2O4S2/c1-14-2-4-15(5-3-14)20-22-18(13-28-20)12-27-21(24)16-6-10-19(11-7-16)29(25,26)23-17-8-9-17/h2-7,10-11,13,17,23H,8-9,12H2,1H3
InChIKeyULAPBQISPVSBQV-UHFFFAOYSA-N
XLogP3.92
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 32843044
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate
CID 7749255
[2-(4-methylphenyl)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
CID 55380270
(2-phenyl-1,3-thiazol-4-yl)methyl 3-[(4-methylphenyl)sulfamoyl]benzoate
CID 25039398
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565652
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
CID 7860043
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866808
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 55356799
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27195175
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385733
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735564
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate
CID 7866284

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(cyclopropylsulfamoyl)benzoate?
The IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(cyclopropylsulfamoyl)benzoate (CID 30811015) is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(cyclopropylsulfamoyl)benzoate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(cyclopropylsulfamoyl)benzoate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(cyclopropylsulfamoyl)benzoate is Cc1ccc(-c2nc(COC(=O)c3ccc(S(=O)(=O)NC4CC4)cc3)cs2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(cyclopropylsulfamoyl)benzoate?
The InChIKey is ULAPBQISPVSBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c1-14-2-4-15(5-3-14)20-22-18(13-28-20)12-27-21(24)16-6-10-19(11-7-16)29(25,26)23-17-8-9-17/h2-7,10-11,13,17,23H,8-9,12H2,1H3.
What are the key properties of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(cyclopropylsulfamoyl)benzoate?
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(cyclopropylsulfamoyl)benzoate has a molecular weight of 428.54 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(cyclopropylsulfamoyl)benzoate is sourced from PubChem (CID 30811015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).